N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide

C21H18F2N2O3 — CID 112988010

IUPACN-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide
SMILESCOc1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)cc1OC
InChIInChI=1S/C21H18F2N2O3/c1-27-19-10-8-16(12-20(19)28-2)24-14-4-6-15(7-5-14)25-21(26)13-3-9-17(22)18(23)11-13/h3-12,24H,1-2H3,(H,25,26)
InChIKeyBKFMKBOOQPBSBD-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.98
Rot. Bonds6

About N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide

N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide (PubChem CID 112988010) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide
PubChem CID112988010
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC NameN-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide
SMILESCOc1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)cc1OC
InChIInChI=1S/C21H18F2N2O3/c1-27-19-10-8-16(12-20(19)28-2)24-14-4-6-15(7-5-14)25-21(26)13-3-9-17(22)18(23)11-13/h3-12,24H,1-2H3,(H,25,26)
InChIKeyBKFMKBOOQPBSBD-UHFFFAOYSA-N
XLogP4.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(3,4-dimethoxyanilino)-3-pyridinyl]-3,4-difluorobenzamide
CID 113020111
3-amino-N-(3,4-dimethoxyphenyl)-4-fluorobenzamide
CID 39395082
N-[4-(3,4-dimethoxyanilino)phenyl]-4-methoxybenzamide
CID 112987995
N-(3,4-dimethoxyphenyl)-4-fluoro-3-methylbenzamide
CID 63212434
N-[4-(2,6-difluoroanilino)phenyl]-3,4-dimethoxybenzamide
CID 112990211
3,4-difluoro-N-[4-(4-fluoroanilino)phenyl]benzamide
CID 112986865
N-(3,4-difluorophenyl)-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
CID 109178406
N-(3,4-difluorophenyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 51159004
N-(4-aminophenyl)-3-fluoro-4-methoxybenzamide
CID 55125214
N-[4-(3-acetylanilino)phenyl]-3,4-difluorobenzamide
CID 112988151
4-[(3,4-difluorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)benzamide
CID 27537974
4-bromo-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzamide
CID 63997805

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide (CID 112988010) is N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide is COc1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide?
The InChIKey is BKFMKBOOQPBSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-27-19-10-8-16(12-20(19)28-2)24-14-4-6-15(7-5-14)25-21(26)13-3-9-17(22)18(23)11-13/h3-12,24H,1-2H3,(H,25,26).
What are the key properties of N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide?
N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide has a molecular weight of 384.38 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide is sourced from PubChem (CID 112988010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).